5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 589405
• 分子式: C15H18ClN3O5
• 平均质量: 355.77352
• 单一同位素质量: 355.09349837
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)O
• InChI: InChI=1S/C15H18ClN3O5/c1-23-11-2-3-14(12(16)5-11)24-8-9-4-13(19-18-9)15(22)17-6-10(21)7-20/h2-5,10,20-21H,6-8H2,1H3,(H,17,22)(H,18,19)
• InChIKey: INHXVDWLNNNJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-(2,3-dihydroxypropyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2,3-dihydroxypropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111604
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.35023102
• LogD (pH = 7.4): 0.34218618
• Log P: 0.35033593
• 摩尔折射率: 87.8246 cm^3
• 极化性: 33.427612 Å^3
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.37
• LOG S: -2.79
• 极化表面积: 116.7 Å^2
• 可自由旋转的化学键: 8